.. _gauxc_molecular_grid_settings: Molecular grid settings ======================= This section provides a reference for the settings related to molecular grids in GauXC, including C++ class definitions, C bindings, and Fortran bindings for creating and managing molecular grids used in numerical integration schemes. C++ definitions --------------- This section provides C++ class definitions provided by the ``gauxc/molgrid.hpp`` header. .. cpp:class:: GauXC::MolGrid Molecular integration grid container. MolGrid aggregates atom-centered quadrature grids for each atomic number and exposes access to per-element grids and batch sizing information for numerical integration. .. cpp:function:: inline MolGrid GauXC::MolGridFactory::create_default_molgrid(const Molecule& mol, PruningScheme scheme, BatchSize bsz, RadialQuad radial_quad, AtomicGridSizeDefault grid_size) Create a default MolGrid for the given molecule using the specified pruning scheme, batch size, radial quadrature, and atomic grid size. This constructor is available from the ``gauxc/molgrid/defaults.hpp`` header. :param mol: The molecule for which to create the MolGrid. :param scheme: The pruning scheme to use for constructing the molecular grid weights from the atomic grids. :param bsz: The batch size for processing grid points in parallel. :param radial_quad: The radial quadrature scheme to use for the atomic grids. :param grid_size: The default atomic grid size to use for the atomic grids. :returns: A MolGrid object initialized with the specified parameters for the given molecule. .. cpp:function:: inline MolGrid GauXC::MolGridFactory::create_default_molgrid(const Molecule& mol, PruningScheme scheme, BatchSize bsz, RadialQuad radial_quad, RadialSize rad_size, AngularSize ang_size) Create a default MolGrid for the given molecule using the specified pruning scheme, batch size, radial quadrature, and explicit radial and angular sizes. This constructor is available from the ``gauxc/molgrid/defaults.hpp`` header. :param mol: The molecule for which to create the MolGrid. :param scheme: The pruning scheme to use for constructing the molecular grid weights from the atomic grids. :param bsz: The batch size for processing grid points in parallel. :param radial_quad: The radial quadrature scheme to use for the atomic grids. :param rad_size: The radial size to use for the atomic grids. :param ang_size: The angular size to use for the atomic grids. :returns: A MolGrid object initialized with the specified parameters for the given molecule. The enumerator values are available from the ``gauxc/enums.hpp`` header. .. cpp:enum-class:: GauXC::AtomicGridSizeDefault Enumeration of default atomic grid sizes for molecular integration. The following options are available: .. cpp:enumerator:: FineGrid A default atomic grid size with 75 angular points and 302 radial points. .. cpp:enumerator:: UltraFineGrid A default atomic grid size with 99 angular points and 590 radial points. .. cpp:enumerator:: SuperFineGrid A default atomic grid size with 250 angular points and 974 radial points. .. cpp:enumerator:: GM3 A default atomic grid size with 35 angular points and 110 radial points. .. cpp:enumerator:: GM5 A default atomic grid size with 50 angular points and 302 radial points. .. cpp:enum-class:: GauXC::RadialQuad Enumeration of radial quadrature schemes for atomic grids. The following options are available: .. cpp:enumerator:: Becke The Becke radial quadrature scheme.\ :footcite:`becke1988` .. cpp:enumerator:: MuraKnowles The Mura-Knowles radial quadrature scheme.\ :footcite:`mura1996` .. cpp:enumerator:: TreutlerAhlrichs The Treutler-Ahlrichs radial quadrature scheme.\ :footcite:`treutler1995` .. cpp:enumerator:: MurrayHandyLaming The Murray-Handy-Laming radial quadrature scheme.\ :footcite:`murray1993` .. cpp:enum-class:: GauXC::PruningScheme Enumeration of pruning schemes for constructing molecular grid weights from atomic grids. The following options are available: .. cpp:enumerator:: Unpruned No pruning is applied to the atomic grids when constructing the molecular grid. .. cpp:enumerator:: Robust Robust pruning scheme from Psi4. .. cpp:enumerator:: Treutler The Treutler pruning scheme. .. cpp:type:: GauXCRadialSize = int64_t Type to represent the number of radial points in an atomic grid. .. cpp:type:: GauXCAngularSize = int64_t Type to represent the number of angular points in an atomic grid. .. cpp:type:: GauXC::BatchSize = int64_t Defines the batch size for processing grid points in parallel. Default is 512 points per batch, however larger values up around 10000 are recommended for better performance. C bindings ---------- The following C bindings are available in the ``gauxc/molgrid.h`` header for creating and managing molecular grids in the GauXC C API. .. c:struct:: GauXCMolGrid Opaque struct representing a molecular grid in the GauXC C API. .. c:function:: GauXCMolGrid gauxc_molgrid_new_default(GauXCStatus* status, const GauXCMolecule* molecule, enum GauXC_PruningScheme pruning_scheme, int64_t batch_size, enum GauXC_RadialQuad radial_quad, enum GauXC_AtomicGridSizeDefault grid_size) Create a new GauXCMolGrid object with default settings for the given molecule. :param status: Pointer to a GauXCStatus variable to store the status of the operation. :param molecule: Pointer to a GauXCMolecule object representing the molecule for which to create the MolGrid. :param pruning_scheme: The pruning scheme to use for constructing the molecular grid weights from the atomic grids. :param batch_size: The batch size for processing grid points in parallel. :param radial_quad: The radial quadrature scheme to use for the atomic grids. :param grid_size: The default atomic grid size to use for the atomic grids. :returns: A new GauXCMolGrid object initialized with the specified parameters for the given molecule. .. c:function:: void gauxc_molgrid_delete(GauXCStatus* status, GauXCMolGrid* molgrid) Delete a GauXCMolGrid object and free its resources. :param status: Pointer to a GauXCStatus variable to store the status of the operation. :param molgrid: Pointer to the GauXCMolGrid object to delete. .. c:enum:: GauXC_PruningScheme Enumeration of pruning schemes for constructing molecular grid weights from atomic grids in the GauXC C API. The following options are available: .. c:enumerator:: GauXC_PruningScheme_Unpruned No pruning is applied to the atomic grids when constructing the molecular grid. .. c:enumerator:: GauXC_PruningScheme_Robust Robust pruning scheme from Psi4. .. c:enumerator:: GauXC_PruningScheme_Treutler The Treutler pruning scheme. .. c:enum:: GauXC_RadialQuad Enumeration of radial quadrature schemes for atomic grids in the GauXC C API. The following options are available: .. c:enumerator:: GauXC_RadialQuad_Becke The Becke radial quadrature scheme.\ :footcite:`becke1988` .. c:enumerator:: GauXC_RadialQuad_MuraKnowles The Mura-Knowles radial quadrature scheme.\ :footcite:`mura1996` .. c:enumerator:: GauXC_RadialQuad_TreutlerAhlrichs The Treutler-Ahlrichs radial quadrature scheme.\ :footcite:`treutler1995` .. c:enumerator:: GauXC_RadialQuad_MurrayHandyLaming The Murray-Handy-Laming radial quadrature scheme.\ :footcite:`murray1993` .. c:enum:: GauXC_AtomicGridSizeDefault Enumeration of default atomic grid sizes for molecular integration in the GauXC C API. The following options are available: .. c:enumerator:: GauXC_AtomicGridSizeDefault_FineGrid A default atomic grid size with 75 angular points and 302 radial points. .. c:enumerator:: GauXC_AtomicGridSizeDefault_UltraFineGrid A default atomic grid size with 99 angular points and 590 radial points. .. c:enumerator:: GauXC_AtomicGridSizeDefault_SuperFineGrid A default atomic grid size with 250 angular points and 974 radial points. .. c:enumerator:: GauXC_AtomicGridSizeDefault_GM3 A default atomic grid size with 35 angular points and 110 radial points. .. c:enumerator:: GauXC_AtomicGridSizeDefault_GM5 A default atomic grid size with 50 angular points and 302 radial points. Fortran bindings ---------------- .. f:module:: gauxc_molgrid :synopsis: Fortran bindings for GauXC molecular grid objects. .. f:currentmodule:: gauxc_molgrid .. f:type:: gauxc_molgrid_type Opaque type representing a molecular grid in the GauXC Fortran API. Available in the module :f:mod:`gauxc_molgrid`. .. f:function:: function gauxc_molgrid_new_default(status, molecule, pruning_scheme, batch_size, radial_quad, grid_size) :param type(gauxc_status_type) status: Output parameter to store the status of the operation. :param type(gauxc_molecule_type) molecule: The molecule for which to create the MolGrid. :param integer(c_int) pruning_scheme: The pruning scheme to use for constructing the molecular grid weights from the atomic grids. :param integer(c_int64_t) batch_size: The batch size for processing grid points in parallel. :param integer(c_int) radial_quad: The radial quadrature scheme to use for the atomic grids. :param integer(c_int) grid_size: The default atomic grid size to use for the atomic grids. :returns type(gauxc_molgrid_type): A new gauxc_molgrid_type object initialized with the specified parameters for the given molecule. .. f:function:: subroutine gauxc_molgrid_delete(status, molgrid) Delete a gauxc_molgrid_type object and free its resources. Part of the :f:func:`gauxc_delete` interface. :param type(gauxc_status_type) status: Output parameter to store the status of the operation. :param type(gauxc_molgrid_type) molgrid: The gauxc_molgrid_type object to delete. .. f:currentmodule:: gauxc_enums .. f:type:: gauxc_radialquad Parameter instance of a derived type with the respective enumerator values for each member variable. :f integer(c_int) becke: The Becke radial quadrature scheme.\ :footcite:`becke1988` :f integer(c_int) muraknowles: The Mura-Knowles radial quadrature scheme.\ :footcite:`mura1996` :f integer(c_int) treutlerahlrichs: The Treutler-Ahlrichs radial quadrature scheme.\ :footcite:`treutler1995` :f integer(c_int) murrayhandylaming: The Murray-Handy-Laming radial quadrature scheme.\ :footcite:`murray1993` .. f:type:: gauxc_pruningscheme Parameter instance of a derived type with the respective enumerator values for each member variable. :f integer(c_int) unpruned: No pruning is applied to the atomic grids when constructing the molecular grid. :f integer(c_int) robust: Robust pruning scheme from Psi4. :f integer(c_int) treutler: The Treutler pruning scheme. .. f:type:: gauxc_atomicgridsizedefault Parameter instance of a derived type with the respective enumerator values for each member variable. :f integer(c_int) finegrid: A default atomic grid size with 75 angular points and 302 radial points. :f integer(c_int) ultrafinegrid: A default atomic grid size with 99 angular points and 590 radial points. :f integer(c_int) superfinegrid: A default atomic grid size with 250 angular points and 974 radial points. :f integer(c_int) gm3: A default atomic grid size with 35 angular points and 110 radial points. :f integer(c_int) gm5: A default atomic grid size with 50 angular points and 302 radial points. References ---------- .. footbibliography::